Information card for entry 4032232

Structure parameters

• Common name: Expanded Porphyrin
• Chemical name: Heterocyclic Macrocycle
• Formula: C118 H114 F28 N4 O12 S4
• Calculated formula: C118 H62 F28 N4 O12 S4
• Title of publication: Protonation Dependent Topological Dichotomy of Core Modified Hexaphyrins: Synthesis, Characterization, and Excited State Dynamics.
• Authors of publication: Mallick, Abhijit; Oh, Juwon; Majewski, Marcin A.; Stępień, Marcin; Kim, Dongho; Rath, Harapriya
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 556 - 566
• a: 12.0743 ± 0.0016 Å
• b: 13.2209 ± 0.0018 Å
• c: 17.073 ± 0.002 Å
• α: 71.182 ± 0.003°
• β: 73.445 ± 0.003°
• γ: 83.504 ± 0.003°
• Cell volume: 2472.1 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No